Table 1

Lipinski profile and BBB models prediction of the seven compounds

Compound number

MW

RBT

HBAcc

HBDon

PSA

AlogP

Cerius2 prediction

VolSurf prediction

1

583

10

5

1

56

5.6

High penetrant (1)

Medium/Undefined

2

355

5

3

3

53

2.9

Medium penetrant (2)

Low permeant

3

292

5

4

3

73

1.7

Low penetrant (3)

High permeant

4

255

2

2

1

26

4.4

Very penetrant (0)

High permeant

5

255

2

2

1

26

4.4

Very penetrant (0)

High permeant

6

294

4

3

0

41

2.9

High penetrant (1)

High permeant

Lipinski profile of the seven studied compounds and their predictions onto the BBB models of Cerius2 and Volsurf, based on their physico-chemical descriptors. Legend: MW = Molecular Weight; HBA = Hydrogen Bond Acceptors; HBD = Hydrogen Bond Donor; PSA = Polar Surface Area; AlogP = Negative logarithm of the octanol/water partition of the molecule.

Valensin et al. BMC Cancer 2009 9:196   doi:10.1186/1471-2407-9-196